2-[1-(2-methylpropyl)-1H-imidazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 533325
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12nc(c3n(cnc3)CC(C)C)[nH]c1CCCNC2=O
• Canonical SMILES: CC(Cn1cncc1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C14H19N5O/c1-9(2)7-19-8-15-6-11(19)13-17-10-4-3-5-16-14(20)12(10)18-13/h6,8-9H,3-5,7H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: FUYGUCCBUGOGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-1H-imidazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[3-(2-methylpropyl)imidazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(1-isobutyl-1H-imidazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.278585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6068269
• LogD (pH = 7.4): 0.8058033
• Log P: 0.8577739
• Molar Refractivity: 87.1328 cm^3
• Polarizability: 29.152788 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.43
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3